N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 361940
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: s1c(nnc1CNC(=O)CC(c1c(C)cccc1)c1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)11-17(24)21-12-18-22-23-19(20)25-18/h2-10,16H,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: UJSTTXJGJWTVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.834548
• LogD (pH = 7.4): 2.83455
• Log P: 2.8345504
• Molar Refractivity: 101.8148 cm^3
• Polarizability: 37.897423 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.2
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6